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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
26C 26C '. ' non-polymer 24 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_26C
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
26C F1 F F 0.000 0.000 0.000 0.000
26C C8 C CR6 0.000 -0.941 -0.748 0.618
26C C9 C CR16 0.000 -0.565 -1.771 1.467
26C H9 H H 0.000 0.485 -1.973 1.638
26C C10 C CR16 0.000 -1.527 -2.539 2.099
26C H10 H H 0.000 -1.227 -3.340 2.763
26C C11 C CR16 0.000 -2.871 -2.287 1.888
26C H11 H H 0.000 -3.619 -2.894 2.383
26C C12 C CR6 0.000 -3.261 -1.262 1.045
26C F2 F F 0.000 -4.574 -1.018 0.840
26C C7 C CR6 0.000 -2.295 -0.488 0.399
26C C3 C CR6 0.000 -2.706 0.608 -0.510
26C C2 C CR16 0.000 -3.389 0.315 -1.692
26C H2 H H 0.000 -3.619 -0.713 -1.944
26C C1 C CR16 0.000 -3.771 1.332 -2.537
26C H1 H H 0.000 -4.301 1.104 -3.453
26C C4 C CR16 0.000 -2.412 1.932 -0.184
26C H4 H H 0.000 -1.887 2.158 0.736
26C C5 C CR16 0.000 -2.787 2.950 -1.029
26C H5 H H 0.000 -2.549 3.977 -0.780
26C C6 C CR6 0.000 -3.475 2.658 -2.211
26C C15 C C 0.000 -3.884 3.750 -3.116
26C O17 O OC -0.500 -4.495 3.487 -4.175
26C O16 O OC -0.500 -3.619 4.937 -2.824
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
26C F1 n/a C8 START
26C C8 F1 C7 .
26C C9 C8 C10 .
26C H9 C9 . .
26C C10 C9 C11 .
26C H10 C10 . .
26C C11 C10 C12 .
26C H11 C11 . .
26C C12 C11 F2 .
26C F2 C12 . .
26C C7 C8 C3 .
26C C3 C7 C4 .
26C C2 C3 C1 .
26C H2 C2 . .
26C C1 C2 H1 .
26C H1 C1 . .
26C C4 C3 C5 .
26C H4 C4 . .
26C C5 C4 C6 .
26C H5 C5 . .
26C C6 C5 C15 .
26C C15 C6 O16 .
26C O17 C15 . .
26C O16 C15 . END
26C C6 C1 . ADD
26C C7 C12 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
26C O17 C15 deloc 1.250 0.020
26C O16 C15 deloc 1.250 0.020
26C C15 C6 single 1.500 0.020
26C C6 C1 double 1.390 0.020
26C C6 C5 single 1.390 0.020
26C C1 C2 single 1.390 0.020
26C H1 C1 single 1.083 0.020
26C C5 C4 double 1.390 0.020
26C H5 C5 single 1.083 0.020
26C C4 C3 single 1.390 0.020
26C H4 C4 single 1.083 0.020
26C C2 C3 double 1.390 0.020
26C C3 C7 single 1.487 0.020
26C H2 C2 single 1.083 0.020
26C C7 C12 single 1.487 0.020
26C C7 C8 double 1.487 0.020
26C F2 C12 single 1.345 0.020
26C C12 C11 double 1.390 0.020
26C C11 C10 single 1.390 0.020
26C H11 C11 single 1.083 0.020
26C C10 C9 double 1.390 0.020
26C H10 C10 single 1.083 0.020
26C C9 C8 single 1.390 0.020
26C H9 C9 single 1.083 0.020
26C C8 F1 single 1.345 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
26C F1 C8 C9 120.000 3.000
26C F1 C8 C7 120.000 3.000
26C C9 C8 C7 120.000 3.000
26C C8 C9 H9 120.000 3.000
26C C8 C9 C10 120.000 3.000
26C H9 C9 C10 120.000 3.000
26C C9 C10 H10 120.000 3.000
26C C9 C10 C11 120.000 3.000
26C H10 C10 C11 120.000 3.000
26C C10 C11 H11 120.000 3.000
26C C10 C11 C12 120.000 3.000
26C H11 C11 C12 120.000 3.000
26C C11 C12 F2 120.000 3.000
26C C11 C12 C7 120.000 3.000
26C F2 C12 C7 120.000 3.000
26C C8 C7 C3 120.000 3.000
26C C8 C7 C12 120.000 3.000
26C C3 C7 C12 120.000 3.000
26C C7 C3 C2 120.000 3.000
26C C7 C3 C4 120.000 3.000
26C C2 C3 C4 120.000 3.000
26C C3 C2 H2 120.000 3.000
26C C3 C2 C1 120.000 3.000
26C H2 C2 C1 120.000 3.000
26C C2 C1 H1 120.000 3.000
26C C2 C1 C6 120.000 3.000
26C H1 C1 C6 120.000 3.000
26C C3 C4 H4 120.000 3.000
26C C3 C4 C5 120.000 3.000
26C H4 C4 C5 120.000 3.000
26C C4 C5 H5 120.000 3.000
26C C4 C5 C6 120.000 3.000
26C H5 C5 C6 120.000 3.000
26C C5 C6 C15 120.000 3.000
26C C5 C6 C1 120.000 3.000
26C C15 C6 C1 120.000 3.000
26C C6 C15 O17 120.000 3.000
26C C6 C15 O16 120.000 3.000
26C O17 C15 O16 123.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
26C CONST_1 F1 C8 C9 C10 180.000 0.000 0
26C CONST_2 C8 C9 C10 C11 0.000 0.000 0
26C CONST_3 C9 C10 C11 C12 0.000 0.000 0
26C CONST_4 C10 C11 C12 F2 180.000 0.000 0
26C CONST_5 F1 C8 C7 C3 0.000 0.000 0
26C CONST_6 C8 C7 C12 C11 0.000 0.000 0
26C CONST_7 C8 C7 C3 C4 0.000 0.000 0
26C CONST_8 C7 C3 C2 C1 180.000 0.000 0
26C CONST_9 C3 C2 C1 C6 0.000 0.000 0
26C CONST_10 C7 C3 C4 C5 180.000 0.000 0
26C CONST_11 C3 C4 C5 C6 0.000 0.000 0
26C CONST_12 C4 C5 C6 C15 180.000 0.000 0
26C CONST_13 C5 C6 C1 C2 0.000 0.000 0
26C var_1 C5 C6 C15 O16 -0.278 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
26C plan-1 C15 0.020
26C plan-1 O17 0.020
26C plan-1 O16 0.020
26C plan-1 C6 0.020
26C plan-2 C6 0.020
26C plan-2 C15 0.020
26C plan-2 C1 0.020
26C plan-2 C5 0.020
26C plan-2 C4 0.020
26C plan-2 C3 0.020
26C plan-2 C2 0.020
26C plan-2 H1 0.020
26C plan-2 H5 0.020
26C plan-2 H4 0.020
26C plan-2 C7 0.020
26C plan-2 H2 0.020
26C plan-3 C7 0.020
26C plan-3 C3 0.020
26C plan-3 C12 0.020
26C plan-3 C8 0.020
26C plan-3 C11 0.020
26C plan-3 C10 0.020
26C plan-3 C9 0.020
26C plan-3 F2 0.020
26C plan-3 H11 0.020
26C plan-3 H10 0.020
26C plan-3 H9 0.020
26C plan-3 F1 0.020
# ------------------------------------------------------
|
